N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide

C28H27Cl2N3O2 — CID 19411816

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide (PubChem CID 19411816) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
• PubChem CID: 19411816
• Molecular Formula: C28H27Cl2N3O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
• SMILES: CCc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)c2)cc1
• InChI: InChI=1S/C28H27Cl2N3O2/c1-4-20-8-11-24(12-9-20)35-17-22-6-5-7-23(14-22)28(34)31-27-18(2)32-33(19(27)3)16-21-10-13-25(29)26(30)15-21/h5-15H,4,16-17H2,1-3H3,(H,31,34)
• InChIKey: COCTXHSYHVICQW-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide (CID 19411816) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide is CCc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)c2)cc1.

What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?

The InChIKey is COCTXHSYHVICQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-4-20-8-11-24(12-9-20)35-17-22-6-5-7-23(14-22)28(34)31-27-18(2)32-33(19(27)3)16-21-10-13-25(29)26(30)15-21/h5-15H,4,16-17H2,1-3H3,(H,31,34).

What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide has a molecular weight of 508.45 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19411816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).